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MassBank Record: EA260353

Gemcitabine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA260353
RECORD_TITLE: Gemcitabine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2603

CH$NAME: Gemcitabine
CH$NAME: 2'-deoxy-2',2'-difluorocytidine
CH$NAME: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11F2N3O4
CH$EXACT_MASS: 263.0718
CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
CH$LINK: CAS 95058-81-4
CH$LINK: CHEBI 175901
CH$LINK: KEGG C07650
CH$LINK: PUBCHEM CID:60750
CH$LINK: INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N
CH$LINK: CHEMSPIDER 54753
CH$LINK: COMPTOX DTXSID3040487

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.0689
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0cfs-0910000000-e4e73c07b687772a1108
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0207 C5H2FN2- 1 109.0207 -0.64
  110.0359 C4H4N3O- 1 110.036 -1.14
  129.0267 C5H3F2N2- 1 129.027 -2
  139.0308 C6H4FN2O- 2 139.0313 -3.63
  149.0354 C7H5N2O2- 1 149.0357 -1.62
  151.031 C7H4FN2O- 1 151.0313 -1.95
  179.0461 C8H7N2O3- 1 179.0462 -0.76
  219.059 C8H9F2N2O3- 1 219.0587 1.63
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  109.0207 26113.2 999
  110.0359 17750.2 679
  129.0267 14846.2 567
  139.0308 5345 204
  149.0354 15152.7 579
  151.031 9422.4 360
  179.0461 4229 161
  219.059 17093.4 653
//

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